4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233054
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1(c(nnc1)S)C(C)C
• Canonical SMILES: CC(n1cnnc1S)C
• InChI: InChI=1S/C5H9N3S/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9)
• InChIKey: QRJRIWMZIAJIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-isopropyl-1,2,4-triazole-3-thiol
• Synonyms: 4-isopropyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06654981
• PubChem SID: 164288964
• PubChem CID: 3856246

CALCULATED PROPERTIES

• Acid pKa: 7.738214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6662857
• LogD (pH = 7.4): 0.5122011
• Log P: 0.66884035
• Molar Refractivity: 40.7762 cm^3
• Polarizability: 14.786187 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.582

Product Information

• Purity: 95%